CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-236.313755
Energy at 298.15K	-236.329015
HF Energy	-235.385789
Nuclear repulsion energy	263.655436

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3228	3032	0.00
2	A_g	3197	3002	0.00
3	A_g	3110	2921	0.00
4	A_g	3068	2881	0.00
5	A_g	1572	1476	0.00
6	A_g	1546	1452	0.00
7	A_g	1462	1373	0.00
8	A_g	1411	1325	0.00
9	A_g	1247	1171	0.00
10	A_g	1227	1152	0.00
11	A_g	991	931	0.00
12	A_g	784	736	0.00
13	A_g	512	481	0.00
14	A_g	405	380	0.00
15	A_g	246	231	0.00
16	A_u	3228	3031	51.52
17	A_u	3192	2998	0.61
18	A_u	3106	2917	50.04
19	A_u	1552	1458	5.27
20	A_u	1525	1432	2.02
21	A_u	1442	1355	11.37
22	A_u	1368	1285	2.57
23	A_u	1126	1058	1.31
24	A_u	1003	942	0.34
25	A_u	951	893	1.54
26	A_u	323	303	0.01
27	A_u	200	188	0.02
28	A_u	64	60	0.00
29	B_g	3214	3019	0.00
30	B_g	3192	2998	0.00
31	B_g	3105	2916	0.00
32	B_g	1535	1442	0.00
33	B_g	1533	1440	0.00
34	B_g	1439	1351	0.00
35	B_g	1387	1303	0.00
36	B_g	1213	1139	0.00
37	B_g	992	931	0.00
38	B_g	946	889	0.00
39	B_g	441	414	0.00
40	B_g	204	191	0.00
41	B_u	3217	3021	65.18
42	B_u	3198	3003	129.86
43	B_u	3107	2918	69.72
44	B_u	3082	2895	41.58
45	B_u	1553	1459	27.53
46	B_u	1548	1454	13.37
47	B_u	1456	1368	16.75
48	B_u	1335	1254	5.06
49	B_u	1210	1137	5.07
50	B_u	1024	962	3.18
51	B_u	907	852	1.38
52	B_u	421	396	0.01
53	B_u	358	336	0.03
54	B_u	230	216	0.03

Unscaled Zero Point Vibrational Energy (zpe) 42463.7 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 39881.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31+G**

A	B	C
0.14174	0.09733	0.06322

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.769	0.000
C2	0.000	-0.769	0.000
H3	-1.049	1.091	0.000
H4	1.049	-1.091	0.000
C5	0.673	1.343	1.246
C6	0.673	1.343	-1.246
C7	-0.673	-1.343	1.246
C8	-0.673	-1.343	-1.246
H9	1.696	0.968	1.331
H10	1.696	0.968	-1.331
H11	-1.696	-0.968	1.331
H12	-1.696	-0.968	-1.331
H13	0.721	2.430	1.187
H14	0.142	1.086	2.160
H15	0.721	2.430	-1.187
H16	0.142	1.086	-2.160
H17	-0.721	-2.430	1.187
H18	-0.142	-1.086	2.160
H19	-0.721	-2.430	-1.187
H20	-0.142	-1.086	-2.160

Atom - Atom Distances (Å)

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5378	1.0976	2.1355	1.5284	1.5284	2.5426	2.5426	2.1649	2.1649	2.7685	2.7685	2.1651	2.1880	2.1651	2.1880	3.4872	2.8509	3.4872	2.8509
C2	1.5378		2.1355	1.0976	2.5426	2.5426	1.5284	1.5284	2.7685	2.7685	2.1649	2.1649	3.4872	2.8509	3.4872	2.8509	2.1651	2.1880	2.1651	2.1880
H3	1.0976	2.1355		3.0275	2.1410	2.1410	2.7599	2.7599	3.0532	3.0532	2.5358	2.5358	2.5169	2.4671	2.5169	2.4671	3.7301	3.1983	3.7301	3.1983
H4	2.1355	1.0976	3.0275		2.7599	2.7599	2.1410	2.1410	2.5358	2.5358	3.0532	3.0532	3.7301	3.1983	3.7301	3.1983	2.5169	2.4671	2.5169	2.4671
C5	1.5284	2.5426	2.1410	2.7599		2.4926	3.0039	3.9034	1.0922	2.7976	3.3107	4.1946	1.0900	1.0876	2.6655	3.4571	4.0223	2.7202	4.7006	4.2624
C6	1.5284	2.5426	2.1410	2.7599	2.4926		3.9034	3.0039	2.7976	1.0922	4.1946	3.3107	2.6655	3.4571	1.0900	1.0876	4.7006	4.2624	4.0223	2.7202
C7	2.5426	1.5284	2.7599	2.1410	3.0039	3.9034		2.4926	3.3107	4.1946	1.0922	2.7976	4.0223	2.7202	4.7006	4.2624	1.0900	1.0876	2.6655	3.4571
C8	2.5426	1.5284	2.7599	2.1410	3.9034	3.0039	2.4926		4.1946	3.3107	2.7976	1.0922	4.7006	4.2624	4.0223	2.7202	2.6655	3.4571	1.0900	1.0876
H9	2.1649	2.7685	3.0532	2.5358	1.0922	2.7976	3.3107	4.1946		2.6614	3.9058	4.7263	1.7628	1.7651	3.0700	3.8228	4.1725	2.8790	4.8711	4.4482
H10	2.1649	2.7685	3.0532	2.5358	2.7976	1.0922	4.1946	3.3107	2.6614		4.7263	3.9058	3.0700	3.8228	1.7628	1.7651	4.8711	4.4482	4.1725	2.8790
H11	2.7685	2.1649	2.5358	3.0532	3.3107	4.1946	1.0922	2.7976	3.9058	4.7263		2.6614	4.1725	2.8790	4.8711	4.4482	1.7628	1.7651	3.0700	3.8228
H12	2.7685	2.1649	2.5358	3.0532	4.1946	3.3107	2.7976	1.0922	4.7263	3.9058	2.6614		4.8711	4.4482	4.1725	2.8790	3.0700	3.8228	1.7628	1.7651
H13	2.1651	3.4872	2.5169	3.7301	1.0900	2.6655	4.0223	4.7006	1.7628	3.0700	4.1725	4.8711		1.7572	2.3738	3.6529	5.0691	3.7490	5.5974	4.9306
H14	2.1880	2.8509	2.4671	3.1983	1.0876	3.4571	2.7202	4.2624	1.7651	3.8228	2.8790	4.4482	1.7572		3.6529	4.3204	3.7490	2.1909	4.9306	4.8441
H15	2.1651	3.4872	2.5169	3.7301	2.6655	1.0900	4.7006	4.0223	3.0700	1.7628	4.8711	4.1725	2.3738	3.6529		1.7572	5.5974	4.9306	5.0691	3.7490
H16	2.1880	2.8509	2.4671	3.1983	3.4571	1.0876	4.2624	2.7202	3.8228	1.7651	4.4482	2.8790	3.6529	4.3204	1.7572		4.9306	4.8441	3.7490	2.1909
H17	3.4872	2.1651	3.7301	2.5169	4.0223	4.7006	1.0900	2.6655	4.1725	4.8711	1.7628	3.0700	5.0691	3.7490	5.5974	4.9306		1.7572	2.3738	3.6529
H18	2.8509	2.1880	3.1983	2.4671	2.7202	4.2624	1.0876	3.4571	2.8790	4.4482	1.7651	3.8228	3.7490	2.1909	4.9306	4.8441	1.7572		3.6529	4.3204
H19	3.4872	2.1651	3.7301	2.5169	4.7006	4.0223	2.6655	1.0900	4.8711	4.1725	3.0700	1.7628	5.5974	4.9306	5.0691	3.7490	2.3738	3.6529		1.7572
H20	2.8509	2.1880	3.1983	2.4671	4.2624	2.7202	3.4571	1.0876	4.4482	2.8790	3.8228	1.7651	4.9306	4.8441	3.7490	2.1909	3.6529	4.3204	1.7572

picture of Butane, 2,3-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	107.076	C1	C2	C7	112.045
C1	C2	C8	112.045	C1	C5	H9	110.299
C1	C5	H13	110.441	C1	C5	H14	112.432
C1	C6	H10	110.299	C1	C6	H15	110.441
C1	C6	H16	112.432	C2	C1	H3	107.076
C2	C1	C5	112.045	C2	C1	C6	112.045
C2	C7	H11	110.299	C2	C7	H17	110.441
C2	C7	H18	112.432	C2	C8	H12	110.299
C2	C8	H19	110.441	C2	C8	H20	112.432
H3	C1	C5	108.120	H3	C1	C6	108.120
H4	C2	C7	108.120	H4	C2	C8	108.120
C5	C1	C6	109.263	C7	C2	C8	109.263
H9	C5	H13	107.769	H9	C5	H14	108.143
H10	C6	H15	107.769	H10	C6	H16	108.143
H11	C7	H17	107.769	H11	C7	H18	108.143
H12	C8	H19	107.769	H12	C8	H20	108.143
H13	C5	H14	107.596	H15	C6	H16	107.596
H17	C7	H18	107.596	H19	C8	H20	107.596

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Butane, 2,3-dimethyl-)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H14 (Butane, 2,3-dimethyl-)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₄ (Butane, 2,3-dimethyl-)